2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide

C22H23ClN2O2S — CID 17165880

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
SMILESCc1ccc(-c2nc(CNC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)cs2)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-13-5-7-17(8-6-13)22-25-18(12-28-22)11-24-21(26)16(4)27-19-9-14(2)20(23)15(3)10-19/h5-10,12,16H,11H2,1-4H3,(H,24,26)
InChIKeyHNFMBFJQADSGKG-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.47
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide (PubChem CID 17165880) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
PubChem CID17165880
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
SMILESCc1ccc(-c2nc(CNC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)cs2)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-13-5-7-17(8-6-13)22-25-18(12-28-22)11-24-21(26)16(4)27-19-9-14(2)20(23)15(3)10-19/h5-10,12,16H,11H2,1-4H3,(H,24,26)
InChIKeyHNFMBFJQADSGKG-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chloro-3-methylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819706
(2R)-2-(3,4-dimethylphenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819793
2-(3,5-dimethylphenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 17165615
2-(4-chloro-3-methylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 43843190
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 35341887
(2R)-2-(3,4-dimethylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 35342066
(2S)-2-(4-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819774
2-(4-tert-butylphenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 23613110
(2R)-2-(4-ethylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 35342111
(2R)-2-(3,4-dimethylphenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 26819647
(2R)-2-(4-tert-butylphenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 26819672
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307468

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide (CID 17165880) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide is Cc1ccc(-c2nc(CNC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)cs2)cc1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide?
The InChIKey is HNFMBFJQADSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-13-5-7-17(8-6-13)22-25-18(12-28-22)11-24-21(26)16(4)27-19-9-14(2)20(23)15(3)10-19/h5-10,12,16H,11H2,1-4H3,(H,24,26).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide has a molecular weight of 414.96 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide is sourced from PubChem (CID 17165880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).